3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid

C17H16N2O3S2 — CID 51351528

IUPAC3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
SMILESCCOc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1
InChIInChI=1S/C17H16N2O3S2/c1-2-22-12-5-3-11(4-6-12)13-9-24-17-15(13)16(18-10-19-17)23-8-7-14(20)21/h3-6,9-10H,2,7-8H2,1H3,(H,20,21)
InChIKeyBRXZQBGAUIEEBL-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.32
Rot. Bonds7

About 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid

3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid (PubChem CID 51351528) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
PubChem CID51351528
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
SMILESCCOc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1
InChIInChI=1S/C17H16N2O3S2/c1-2-22-12-5-3-11(4-6-12)13-9-24-17-15(13)16(18-10-19-17)23-8-7-14(20)21/h3-6,9-10H,2,7-8H2,1H3,(H,20,21)
InChIKeyBRXZQBGAUIEEBL-UHFFFAOYSA-N
XLogP4.32
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid (CID 51351528) is 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid is CCOc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1.
What is the InChIKey of 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
The InChIKey is BRXZQBGAUIEEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-2-22-12-5-3-11(4-6-12)13-9-24-17-15(13)16(18-10-19-17)23-8-7-14(20)21/h3-6,9-10H,2,7-8H2,1H3,(H,20,21).
What are the key properties of 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid has a molecular weight of 360.46 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 51351528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).